N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 531021
• 分子式: C23H38N4O3
• 平均质量: 418.57282
• 单一同位素质量: 418.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2CCCN(C2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C23H38N4O3/c1-16(2)8-9-24-22(29)19-14-27(12-17(3)4)15-20(21(19)28)23(30)25-11-18-7-6-10-26(5)13-18/h14-18H,6-13H2,1-5H3,(H,24,29)(H,25,30)
• InChIKey: JHNJGFHAWIMNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3-methylbutyl)-N5-[(1-methylpiperidin-3-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-(3-methylbutyl)-N'-[(1-methyl-3-piperidinyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.113859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6492277
• LogD (pH = 7.4): 1.1235634
• Log P: 2.0489376
• 摩尔折射率: 120.8342 cm^3
• 极化性: 46.3051 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -5.1
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7